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cond-mat.other2012
Curvature and frontier orbital energies in density functional theory
Tamar Stein, Jochen Autschbach, Niranjan Govind +2
Perdew et al. [Phys. Rev. Lett 49, 1691 (1982)] discovered and proved two different properties of exact Kohn-Sham density functional theory (DFT): (i) The exact total energy versus…
cond-mat.str-el2012★ 306 cited
Quasiparticle spectra from a non-empirical optimally-tuned range-separated hybrid density functional
Sivan Refaely-Abramson, Sahar Sharifzadeh, Niranjan Govind +4
We present a method for obtaining outer valence quasiparticle excitation energies from a DFT-based calculation, with accuracy that is comparable to that of many-body perturbation t…